3-[(6-Acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one
| Internal ID | 86bfa7e9-ca9d-4a49-a089-547683f2e2e0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 3-[(6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one |
| SMILES (Canonical) | CCC1=C(C(=C(C(=O)O1)CC2=C3C(=C(C(=C2O)C(=O)C)O)CC(C(O3)(C)C)O)O)C |
| SMILES (Isomeric) | CCC1=C(C(=C(C(=O)O1)CC2=C3C(=C(C(=C2O)C(=O)C)O)CC(C(O3)(C)C)O)O)C |
| InChI | InChI=1S/C22H26O8/c1-6-14-9(2)17(25)13(21(28)29-14)7-11-18(26)16(10(3)23)19(27)12-8-15(24)22(4,5)30-20(11)12/h15,24-27H,6-8H2,1-5H3 |
| InChI Key | ZHASTOCUIGFLGP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O8 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 3-[(6-Acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/44419220-85bd-11ee-af65-278742df987b.jpg "2D Structure of 3-[(6-Acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-6-ethyl-4-hydroxy-5-methylpyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.79% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.87% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.39% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.85% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.69% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.94% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.56% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.65% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.45% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.44% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.01% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Helichrysum plicatum |
| Helichrysum stoechas |
| PubChem | 102517213 |
| LOTUS | LTS0075592 |
| wikiData | Q104397753 |